(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H37N3O4 — CID 98110824

IUPAC(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CCCCC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(Cc1ccccc1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H37N3O4/c33-26(30-20-12-6-2-7-13-20)23-22-16-17-29(36-22)24(23)28(35)32(18-19-10-4-1-5-11-19)25(29)27(34)31-21-14-8-3-9-15-21/h1,4-5,10-11,16-17,20-25H,2-3,6-9,12-15,18H2,(H,30,33)(H,31,34)/t22-,23+,24-,25-,29-/m1/s1
InChIKeyTWXHXVRWGCMGNB-HMQOUSPZSA-N
MW491.63 g/mol
LogP3.23
Rot. Bonds6

About (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98110824) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98110824
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CCCCC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(Cc1ccccc1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H37N3O4/c33-26(30-20-12-6-2-7-13-20)23-22-16-17-29(36-22)24(23)28(35)32(18-19-10-4-1-5-11-19)25(29)27(34)31-21-14-8-3-9-15-21/h1,4-5,10-11,16-17,20-25H,2-3,6-9,12-15,18H2,(H,30,33)(H,31,34)/t22-,23+,24-,25-,29-/m1/s1
InChIKeyTWXHXVRWGCMGNB-HMQOUSPZSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 51668496
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110909
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(5S,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049396
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753172
(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98110824) is (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(NC1CCCCC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(Cc1ccccc1)[C@@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is TWXHXVRWGCMGNB-HMQOUSPZSA-N. The full InChI is InChI=1S/C29H37N3O4/c33-26(30-20-12-6-2-7-13-20)23-22-16-17-29(36-22)24(23)28(35)32(18-19-10-4-1-5-11-19)25(29)27(34)31-21-14-8-3-9-15-21/h1,4-5,10-11,16-17,20-25H,2-3,6-9,12-15,18H2,(H,30,33)(H,31,34)/t22-,23+,24-,25-,29-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 491.63 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98110824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).